MMsINC Database Search


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MMsINC code: MMs00390295

Type: Ionized
Formula: C₁₇H₂₀NO₅-

SMILES:

O(C(=O)c1ccc(NC(=O)\C=C/C(=O)[O-])cc1)CCCCCC

InChI:

InChI=1/C17H21NO5/c1-2-3-4-5-12-23-17(22)13-6-8-14(9-7-13)18-15(19)10-11-16(20)21/h6-11H,2-5,12H2,1H3,(H,18,19)(H,20,21)/p-1/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5342 kcal/mol

Physical Properties
Molecular Weight: 318.349 g/mol	logS: -4.80545	SlogP: 1.6683	Reactive groups: 0

Topological Properties
Globularity: 0.00746741	Sterimol/B1: 2.37426	Sterimol/B2: 2.38902	Sterimol/B3: 4.09034
Sterimol/B4: 6.52669	Sterimol/L: 20.8496

Surface and Volume Properties
Accessible surface: 614.492	Positive charged surface: 376.412	Negative charged surface: 238.08	Volume: 308.625
Hydrophobic surface: 417.61	Hydrophilic surface: 196.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00390294
ASINEX-ZINC04867275